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PUBCHEM-ZINC06171684

 MMsINC code: MMs03579269
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(N)c1ccccc1C(=O)N=Nc1c2c(n(C(C)C)c1O)cccc2
InChI:   InChI=1/C18H18N4O4S/c1-11(2)22-14-9-5-3-7-12(14)16(18(22)24)20-21-17(23)13-8-4-6-10-15(13)27(19,25)26/h3-11,24H,1-2H3,(H2,19,25,26)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.62328  SlogP: 3.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375799  Sterimol/B1: 2.36827  Sterimol/B2: 2.62507  Sterimol/B3: 4.87987
  Sterimol/B4: 8.62227  Sterimol/L: 15.7802 
 
 Surface and Volume Properties
  Accessible surface: 612.762  Positive charged surface: 323.331  Negative charged surface: 284.131  Volume: 338
  Hydrophobic surface: 413.77  Hydrophilic surface: 198.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.